Materials Data on Li5La3Nb2O12 by Materials Project

doi:10.17188/1302590

Title: Materials Data on Li5La3Nb2O12 by Materials Project

Abstract

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 1.91 Å. There is one shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+ and six O2- atoms. The Li–Li bond length is 2.15 Å. There are a spread of Li–O bond distances ranging from 2.12–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two Li1+ and four O2- atoms. There are one shorter (1.75 Å) and one longer (2.32 Å) Li–Li bond lengths. There are a spread of Li–O bond distances ranging from 2.31–2.66 Å. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.55 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.40 Å. Inmore »« less

Publication Date:: 2014-02-20

Other Number(s):: mp-774437

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Li5La3Nb2O12; La-Li-Nb-O

OSTI Identifier:: 1302590

DOI:: 10.17188/1302590

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                    The Materials Project. Materials Data on Li5La3Nb2O12 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1302590.

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                    The Materials Project. Materials Data on Li5La3Nb2O12 by Materials Project.  United States.  doi:10.17188/1302590.

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                    The Materials Project. 2014.  
"Materials Data on Li5La3Nb2O12 by Materials Project".  United States.  doi:10.17188/1302590.  https://www.osti.gov/servlets/purl/1302590. Pub date:Thu Feb 20 00:00:00 EST 2014

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@article{osti_1302590,

  title        = {Materials Data on Li5La3Nb2O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 1.91 Å. There is one shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+ and six O2- atoms. The Li–Li bond length is 2.15 Å. There are a spread of Li–O bond distances ranging from 2.12–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two Li1+ and four O2- atoms. There are one shorter (1.75 Å) and one longer (2.32 Å) Li–Li bond lengths. There are a spread of Li–O bond distances ranging from 2.31–2.66 Å. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.55 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.40 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.33 Å) and one longer (1.77 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 1.82 Å. There are one shorter (1.99 Å) and one longer (2.13 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.73 Å) and one longer (1.94 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.42–2.48 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one La3+ and two O2- atoms. The Li–La bond length is 1.80 Å. There are one shorter (2.12 Å) and one longer (2.28 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.89 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.50–2.43 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.40–2.48 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two La3+ and five O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Li–La bond lengths. There are a spread of Li–O bond distances ranging from 1.96–2.70 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Li–O bond distances ranging from 2.38–2.75 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.79 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted linear geometry to one La3+ and two O2- atoms. The Li–La bond length is 2.66 Å. There is one shorter (1.30 Å) and one longer (1.81 Å) Li–O bond length. In the eighteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+ and five O2- atoms. The Li–Li bond length is 1.69 Å. There are a spread of Li–O bond distances ranging from 2.11–2.68 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (2.24 Å) Li–O bond length. In the twentieth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 2.23 Å. There is one shorter (1.63 Å) and one longer (1.98 Å) Li–O bond length. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one Nb5+ and three O2- atoms. The La–Nb bond length is 2.19 Å. There are a spread of La–O bond distances ranging from 2.26–2.54 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to one Nb5+ and four O2- atoms. The La–Nb bond length is 2.26 Å. There are a spread of La–O bond distances ranging from 2.29–2.83 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.44 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.89–2.55 Å. In the fifth La3+ site, La3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (1.85 Å) and one longer (2.20 Å) La–O bond lengths. In the sixth La3+ site, La3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) La–O bond length. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.47–2.87 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to two Li1+ and three O2- atoms. There are a spread of La–O bond distances ranging from 2.04–3.03 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of La–O bond distances ranging from 1.97–2.39 Å. In the tenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.02–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 5-coordinate geometry to one Li1+, one La3+, one Nb5+, and four O2- atoms. The La–La bond length is 2.42 Å. The La–Nb bond length is 2.37 Å. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. In the twelfth La3+ site, La3+ is bonded in a 4-coordinate geometry to one La3+, one Nb5+, and three O2- atoms. The La–Nb bond length is 2.30 Å. There are a spread of La–O bond distances ranging from 2.27–2.57 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to two Li1+ and two O2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.13–2.61 Å. In the third Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to one Li1+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.45 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.14 Å) Nb–O bond length. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.14–2.52 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.10 Å. In the eighth Nb5+ site, Nb5+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.17 Å) Nb–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one La3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one La3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.67 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one La3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Nb5+, and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.41 Å) O–O bond lengths. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.69 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.68 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one La3+, and one O2- atom. The O–O bond length is 1.93 Å. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Nb5+, and two O2- atoms. There is one shorter (1.48 Å) and one longer (1.88 Å) O–O bond length. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one La3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 2.28 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one La3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.72 Å. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, one Nb5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Nb5+, and one O2- atom. The O–O bond length is 2.02 Å. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one La3+, and three O2- atoms. The O–O bond length is 1.68 Å. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one La3+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to one La3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two La3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one La3+, and one O2- atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Nb5+, and two O2- atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one La3+, one Nb5+, and one O2- atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the fortieth O2},

  doi          = {10.17188/1302590},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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